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CAS 23288-49-5 Probucol molecular structure lightbox
CAS RN: 23288-49-5

Probucol

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260316 100g In stock Shanghai, Tianjin Inquiry
Batchno.20250503 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260111 1mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260521 25g In stock Shanghai, Tianjin Inquiry
Batchno.20251009 25mg In stock Shanghai, Wuhan Inquiry
Batchno.20250519 500g In stock Shanghai Inquiry
Batchno.20251014 5g In stock Shanghai Inquiry
  • Product code: ICTP2002
  • Purity/Analytical Methods: >98.0%(HPLC)
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23288-49-5 / 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol

Standard CAS: 23288-49-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23288-49-5
Multi CAS
No
Molecular Formula
C31H48O2S2
Molecular Weight
516.800000
Exact Mass
516.309573
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChIKey
FYPMFJGVHOHGLL-UHFFFAOYSA-N

Physical Properties

Melting Point
125 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
156.81
TPSA
40.46

LogP / Solubility

WLOGP
9.91
MLOGP
8.76
XLogP3
11.3
Consensus LogP
9.99
Log S (ESOL)
-9.28
Class (ESOL)
Insoluble
Log S (Ali)
-10.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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